[Wien] Problem compiling Wien2k_07.3

[David Holec]

Dear Peter and all Wien users,

Sorry for the confusion: the problems were caused by unintentional mixing of
different Wien2k versions: I simply extracted the new version into a
directory with older version and this confused the compiler. All was set
right once I had deleted the old version and proceed the installation from
scratch. Thus, it was 'yet another user-induced error'...

However, I still needed to change the switch -lmkl_lapack64 to -lmkl_lapack
to make it work.

On a different note: during the installation I need to set up NMATMAX and
NUME parameters. I have 4GB of RAM in total, I'm running in k-parallel mode
(two processors - a dual core machine) and the calculations run in complex
mode. Thus I'm setting NMATMAX = SQRT (4 * 1024^3 / (2*20)) ~ 10000. Using
the rule of thumb suggested in siteconfig script I then set NUME to
10000/30~345. However, what puzzles me is that the default values
(NMATMAX=130000 & NUME = 1000) don't follow this rule of thumb. Why?

All the best,
David


__________________________________________________

David Holec               
Department of Materials Science & Metallurgy
University of Cambridge
Pembroke Street
CB2 3QZ, U.K.   

Tel: +44 (0) 1223 334404
Email: dh331 at cam.ac.uk
__________________________________________________





-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, August 17, 2007 10:37 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem compiling Wien2k_07.3

I don't have mkl9.1 nor ifort 10.0 yet.
Library names must be adapted to the specific mkl version. That should be
save

The error in setwar.F is unclear to me.

Please change into SRC_lapw1.
ls -als setwar.*

do you see anything else than setwar.F and setwar.o ?? It should NOT!

Try   make     and   make complex

and check the output on the screen, in particular when setwar is compiled.

> I'm compiling the newest version of Wien2k. My system is Suse 10.1, 
> ifor 10.0.025, mkl 9.1.023.
> 
> First, I used the standard option in siteconfig (Linux (Intel ifort 9 
> or 10 compiler + mkl 9.0)). I corrected the paths to my libraries (-L 
> option in LDFLAGS and R_LIBS) and got some errors. Those were resolved 
> by changing the option -lmkl_lapack64 (default) to -lmkl_lapack (as 
> suggested by Gerhard Fecher in his notes) in R_LIBS options. Is this
correct work-about?
> Is it going to influence my calculations?
> 
> After that, I'm getting "only" following errors in compilation of LAPW1:
> Compile time errors (if any) were:
> 
> SRC_lapw1/compile.msg:fortcom: Error: setwar.F, line 96: This label 
> has not been SRC_lapw1/compile.msg:fortcom: Error: setwar.F, line 96: 
> This label is undefined SRC_lapw1/compile.msg:make[1]: *** [setwar.o] 
> Error 1
> SRC_lapw1/compile.msg:make: *** [real] Error 2
> SRC_lapw1/compile.msg:fortcom: Error: setwar.F, line 96: This label 
> has not been SRC_lapw1/compile.msg:fortcom: Error: setwar.F, line 96: 
> This label is undefined SRC_lapw1/compile.msg:make[1]: *** [setwar.o] 
> Error 1
> SRC_lapw1/compile.msg:make: *** [complex] Error 2
> 
> My understanding is that the appropriate lines are not uncommented 
> during compilations or something similar is going on. Any idea how to 
> resolve this?
> 
> Thanks in advance.
> David Holec
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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